#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:41:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179759 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/55/7005561.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7005561
loop_
_publ_author_name
'Meyer, Nils'
'Roesky, Peter W.'
_publ_section_title
;
 Chiral bridged aminotroponiminate complexes of the lanthanides.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2652
_journal_page_last               2657
_journal_paper_doi               10.1039/b703020g
_journal_year                    2007
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C47 H57 N4 O2 Yb'
_chemical_formula_weight         883.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.487(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3793(5)
_cell_length_b                   15.7831(11)
_cell_length_c                   14.0708(8)
_cell_measurement_temperature    200(2)
_cell_volume                     2007.3(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'area dectecor'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13718
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    2.373
_exptl_absorpt_correction_T_max  0.8917
_exptl_absorpt_correction_T_min  0.4669
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.030
_refine_diff_density_max         6.221
_refine_diff_density_min         -2.712
_refine_diff_density_rms         0.286
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         9047
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1515P)²+1.4724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.1995
_reflns_number_gt                8140
_reflns_number_total             9047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703020g.txt
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7005561
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2321(11) 0.1800(6) -0.0522(7) 0.0280(19) Uani 1 1 d . . .
C2 C 0.1780(13) 0.1502(7) -0.1509(8) 0.034(2) Uani 1 1 d . . .
H2 H 0.2491 0.1521 -0.1879 0.041 Uiso 1 1 calc R . .
C3 C 0.0429(14) 0.1191(7) -0.2029(8) 0.034(2) Uani 1 1 d . . .
H3 H 0.0362 0.1017 -0.2686 0.041 Uiso 1 1 calc R . .
C4 C -0.0890(14) 0.1093(9) -0.1714(10) 0.035(3) Uani 1 1 d . . .
H4 H -0.1770 0.0940 -0.2197 0.042 Uiso 1 1 calc R . .
C5 C -0.0970(11) 0.1202(7) -0.0791(9) 0.035(2) Uani 1 1 d . . .
H5 H -0.1941 0.1164 -0.0710 0.041 Uiso 1 1 calc R . .
C6 C 0.0137(11) 0.1363(7) 0.0084(8) 0.0286(19) Uani 1 1 d . . .
H6 H -0.0212 0.1365 0.0659 0.034 Uiso 1 1 calc R . .
C7 C 0.1652(11) 0.1522(6) 0.0270(7) 0.0255(18) Uani 1 1 d . . .
C8 C 0.1935(11) 0.1237(7) 0.1988(7) 0.0239(19) Uani 1 1 d . . .
H8 H 0.1080 0.1614 0.1995 0.029 Uiso 1 1 calc R . .
C9 C 0.3118(10) 0.1332(6) 0.3011(7) 0.0250(17) Uani 1 1 d . . .
H9 H 0.3766 0.0818 0.3131 0.030 Uiso 1 1 calc R . .
C10 C 0.5065(10) 0.2245(6) 0.3830(7) 0.025(2) Uani 1 1 d . . .
C11 C 0.5386(12) 0.1750(7) 0.4674(8) 0.032(2) Uani 1 1 d . . .
H11 H 0.4776 0.1262 0.4612 0.039 Uiso 1 1 calc R . .
C12 C 0.6436(13) 0.1815(9) 0.5616(9) 0.046(3) Uani 1 1 d . . .
H12 H 0.6520 0.1325 0.6020 0.055 Uiso 1 1 calc R . .
C13 C 0.7320(16) 0.2462(11) 0.6018(9) 0.045(3) Uani 1 1 d . . .
H13 H 0.7830 0.2417 0.6697 0.054 Uiso 1 1 calc R . .
C14 C 0.7549(16) 0.3166(8) 0.5545(9) 0.045(3) Uani 1 1 d . . .
H14 H 0.8189 0.3568 0.5947 0.054 Uiso 1 1 calc R . .
C15 C 0.7010(14) 0.3399(8) 0.4581(9) 0.040(2) Uani 1 1 d . . .
H15 H 0.7423 0.3914 0.4427 0.048 Uiso 1 1 calc R . .
C16 C 0.5965(11) 0.3038(7) 0.3754(9) 0.033(2) Uani 1 1 d . . .
C17 C 0.4006(11) 0.2701(8) -0.1063(8) 0.033(2) Uani 1 1 d . . .
H17 H 0.3106 0.2792 -0.1624 0.039 Uiso 1 1 calc R . .
C18 C 0.5086(13) 0.2150(8) -0.1447(9) 0.039(3) Uani 1 1 d . . .
H18A H 0.6003 0.2073 -0.0922 0.046 Uiso 1 1 calc R . .
H18B H 0.5309 0.2430 -0.2012 0.046 Uiso 1 1 calc R . .
H18C H 0.4634 0.1596 -0.1651 0.046 Uiso 1 1 calc R . .
C19 C 0.4660(17) 0.3555(8) -0.0746(11) 0.048(3) Uani 1 1 d . . .
H19A H 0.4881 0.3842 -0.1308 0.058 Uiso 1 1 calc R . .
H19B H 0.5574 0.3487 -0.0217 0.058 Uiso 1 1 calc R . .
H19C H 0.3954 0.3895 -0.0506 0.058 Uiso 1 1 calc R . .
C20 C 0.6465(15) 0.4135(8) 0.2704(9) 0.040(3) Uani 1 1 d . . .
H20 H 0.7531 0.4087 0.3077 0.048 Uiso 1 1 calc R . .
C21 C 0.6352(18) 0.4247(9) 0.1606(10) 0.047(3) Uani 1 1 d . . .
H21A H 0.6908 0.4752 0.1512 0.056 Uiso 1 1 calc R . .
H21B H 0.5312 0.4313 0.1240 0.056 Uiso 1 1 calc R . .
H21C H 0.6766 0.3747 0.1362 0.056 Uiso 1 1 calc R . .
C22 C 0.5796(16) 0.4931(8) 0.3054(11) 0.047(3) Uani 1 1 d . . .
H22A H 0.4759 0.4989 0.2678 0.057 Uiso 1 1 calc R . .
H22B H 0.6351 0.5433 0.2951 0.057 Uiso 1 1 calc R . .
H22C H 0.5853 0.4876 0.3757 0.057 Uiso 1 1 calc R . .
C23 C 0.1386(11) 0.0340(7) 0.1891(7) 0.0282(19) Uani 1 1 d . . .
C24 C -0.0016(12) 0.0150(7) 0.2031(8) 0.033(2) Uani 1 1 d . . .
H24 H -0.0630 0.0599 0.2138 0.040 Uiso 1 1 calc R . .
C25 C -0.0522(16) -0.0693(8) 0.2016(9) 0.044(3) Uani 1 1 d . . .
H25 H -0.1472 -0.0814 0.2102 0.052 Uiso 1 1 calc R . .
C26 C 0.0416(14) -0.1350(8) 0.1870(9) 0.031(3) Uani 1 1 d . . .
H26 H 0.0108 -0.1924 0.1870 0.038 Uiso 1 1 calc R . .
C27 C 0.1774(13) -0.1161(7) 0.1729(9) 0.037(2) Uani 1 1 d . . .
H27 H 0.2398 -0.1606 0.1626 0.045 Uiso 1 1 calc R . .
C28 C 0.2256(12) -0.0312(7) 0.1733(8) 0.034(2) Uani 1 1 d . . .
H28 H 0.3193 -0.0193 0.1626 0.041 Uiso 1 1 calc R . .
C29 C 0.2220(12) 0.1362(7) 0.3787(8) 0.032(2) Uani 1 1 d . . .
C30 C 0.1532(14) 0.2122(8) 0.3946(9) 0.039(3) Uani 1 1 d . . .
H30 H 0.1703 0.2631 0.3634 0.047 Uiso 1 1 calc R . .
C31 C 0.0589(16) 0.2115(9) 0.4571(9) 0.048(3) Uani 1 1 d . . .
H31 H 0.0073 0.2617 0.4648 0.058 Uiso 1 1 calc R . .
C32 C 0.0399(14) 0.1399(12) 0.5072(11) 0.052(3) Uani 1 1 d . . .
H32 H -0.0218 0.1404 0.5510 0.062 Uiso 1 1 calc R . .
C33 C 0.1139(15) 0.0652(9) 0.4925(10) 0.046(3) Uani 1 1 d . . .
H33 H 0.1028 0.0150 0.5272 0.055 Uiso 1 1 calc R . .
C34 C 0.2017(15) 0.0642(8) 0.4287(9) 0.042(3) Uani 1 1 d . . .
H34 H 0.2493 0.0130 0.4189 0.050 Uiso 1 1 calc R . .
C35 C 0.1638(15) 0.3796(9) 0.0462(9) 0.044(3) Uani 1 1 d . . .
H35A H 0.1538 0.3402 -0.0099 0.052 Uiso 1 1 calc R . .
H35B H 0.1908 0.4362 0.0262 0.052 Uiso 1 1 calc R . .
C36 C 0.0214(13) 0.3845(10) 0.0745(10) 0.047(3) Uani 1 1 d . . .
H36A H -0.0275 0.4398 0.0553 0.056 Uiso 1 1 calc R . .
H36B H -0.0467 0.3387 0.0424 0.056 Uiso 1 1 calc R . .
C37 C 0.0653(14) 0.3741(10) 0.1851(10) 0.046(3) Uani 1 1 d . . .
H37A H 0.0172 0.4177 0.2167 0.055 Uiso 1 1 calc R . .
H37B H 0.0374 0.3173 0.2040 0.055 Uiso 1 1 calc R . .
C38 C 0.2299(12) 0.3850(9) 0.2145(9) 0.036(2) Uani 1 1 d . . .
H38A H 0.2567 0.4456 0.2235 0.043 Uiso 1 1 calc R . .
H38B H 0.2749 0.3545 0.2768 0.043 Uiso 1 1 calc R . .
C39 C 0.7093(14) 0.1969(8) 0.1064(10) 0.042(3) Uani 1 1 d . . .
H39A H 0.7277 0.2342 0.0580 0.051 Uiso 1 1 calc R . .
C40 C 0.6297(12) 0.1221(8) 0.0893(9) 0.037(2) Uani 1 1 d . . .
H40A H 0.5907 0.0971 0.0263 0.044 Uiso 1 1 calc R . .
C41 C 0.6151(12) 0.0892(8) 0.1765(11) 0.039(3) Uani 1 1 d . . .
H41A H 0.5593 0.0406 0.1839 0.047 Uiso 1 1 calc R . .
C42 C 0.6999(14) 0.1419(8) 0.2545(10) 0.040(3) Uani 1 1 d . . .
H42A H 0.7139 0.1339 0.3233 0.048 Uiso 1 1 calc R . .
C43 C 0.7576(12) 0.2071(8) 0.2089(10) 0.042(3) Uani 1 1 d . . .
H43A H 0.8198 0.2514 0.2421 0.050 Uiso 1 1 calc R . .
C44 C -0.330(3) -0.095(2) 0.335(2) 0.099(7) Uiso 1 1 d . . .
H44B H -0.3862 -0.0444 0.3055 0.119 Uiso 1 1 calc R . .
H44A H -0.3165 -0.1334 0.2823 0.119 Uiso 1 1 calc R . .
C45 C -0.184(4) -0.073(2) 0.408(2) 0.115(9) Uiso 1 1 d . . .
H45A H -0.1153 -0.1214 0.4196 0.138 Uiso 1 1 calc R . .
H45B H -0.1369 -0.0240 0.3840 0.138 Uiso 1 1 calc R . .
C46 C -0.230(3) -0.050(2) 0.499(2) 0.102(8) Uiso 1 1 d . . .
H46A H -0.1630 -0.0767 0.5582 0.123 Uiso 1 1 calc R . .
H46B H -0.2295 0.0119 0.5086 0.123 Uiso 1 1 calc R . .
C47 C -0.377(3) -0.084(2) 0.480(2) 0.099(7) Uiso 1 1 d . . .
H47B H -0.4513 -0.0380 0.4695 0.119 Uiso 1 1 calc R . .
H47A H -0.3873 -0.1202 0.5354 0.119 Uiso 1 1 calc R . .
N1 N 0.3509(9) 0.2282(8) -0.0244(6) 0.0251(18) Uani 1 1 d . . .
N2 N 0.2519(10) 0.1508(7) 0.1175(8) 0.026(2) Uani 1 1 d . . .
N3 N 0.4016(10) 0.2068(5) 0.3009(7) 0.0289(17) Uani 1 1 d . . .
N4 N 0.5685(10) 0.3356(5) 0.2844(7) 0.0319(18) Uani 1 1 d . . .
O1 O 0.2797(9) 0.3488(6) 0.1330(6) 0.0301(18) Uani 1 1 d . . .
O2 O -0.391(6) -0.133(3) 0.392(4) 0.226(17) Uiso 1 1 d . . .
Yb Yb 0.46425(3) 0.23741(4) 0.15396(2) 0.02588(13) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.2(10) . . ?
N1 C1 C7 116.2(9) . . ?
C2 C1 C7 121.4(9) . . ?
C3 C2 C1 132.4(11) . . ?
C2 C3 C4 128.7(11) . . ?
C5 C4 C3 124.5(11) . . ?
C4 C5 C6 131.1(11) . . ?
C7 C6 C5 132.2(10) . . ?
N2 C7 C6 120.9(10) . . ?
N2 C7 C1 117.1(9) . . ?
C6 C7 C1 121.7(9) . . ?
N2 C7 Yb 40.7(6) . . ?
C6 C7 Yb 151.4(7) . . ?
C1 C7 Yb 79.1(5) . . ?
N2 C8 C23 113.4(9) . . ?
N2 C8 C9 111.7(8) . . ?
C23 C8 C9 108.3(8) . . ?
N3 C9 C29 114.0(8) . . ?
N3 C9 C8 110.3(8) . . ?
C29 C9 C8 105.4(8) . . ?
N3 C10 C11 124.5(9) . . ?
N3 C10 C16 113.8(9) . . ?
C11 C10 C16 121.6(9) . . ?
N3 C10 Yb 42.6(5) . . ?
C11 C10 Yb 148.6(7) . . ?
C16 C10 Yb 78.2(6) . . ?
C10 C11 C12 133.9(11) . . ?
C13 C12 C11 129.9(14) . . ?
C14 C13 C12 125.8(12) . . ?
C13 C14 C15 130.5(12) . . ?
C14 C15 C16 134.0(12) . . ?
N4 C16 C15 123.3(10) . . ?
N4 C16 C10 113.9(9) . . ?
C15 C16 C10 122.9(10) . . ?
N4 C16 Yb 42.7(5) . . ?
C15 C16 Yb 158.0(8) . . ?
C10 C16 Yb 73.9(5) . . ?
C19 C17 N1 110.7(10) . . ?
C19 C17 C18 110.9(10) . . ?
N1 C17 C18 112.8(10) . . ?
N4 C20 C21 109.2(10) . . ?
N4 C20 C22 112.2(11) . . ?
C21 C20 C22 107.7(11) . . ?
C28 C23 C24 118.7(10) . . ?
C28 C23 C8 121.3(9) . . ?
C24 C23 C8 119.8(9) . . ?
C25 C24 C23 121.3(11) . . ?
C26 C25 C24 118.4(12) . . ?
C27 C26 C25 119.9(11) . . ?
C26 C27 C28 120.9(11) . . ?
C23 C28 C27 120.7(11) . . ?
C34 C29 C30 119.4(11) . . ?
C34 C29 C9 120.7(10) . . ?
C30 C29 C9 119.8(9) . . ?
C31 C30 C29 119.0(11) . . ?
C32 C31 C30 121.3(13) . . ?
C31 C32 C33 118.5(12) . . ?
C34 C33 C32 120.8(12) . . ?
C33 C34 C29 120.9(13) . . ?
O1 C35 C36 108.0(10) . . ?
C37 C36 C35 104.6(10) . . ?
C38 C37 C36 104.5(11) . . ?
O1 C38 C37 105.1(10) . . ?
C40 C39 C43 106.8(11) . . ?
C40 C39 Yb 77.5(7) . . ?
C43 C39 Yb 77.0(7) . . ?
C41 C40 C39 110.2(11) . . ?
C41 C40 Yb 75.6(7) . . ?
C39 C40 Yb 72.5(7) . . ?
C40 C41 C42 107.3(11) . . ?
C40 C41 Yb 75.0(7) . . ?
C42 C41 Yb 75.8(7) . . ?
C43 C42 C41 106.2(11) . . ?
C43 C42 Yb 73.4(7) . . ?
C41 C42 Yb 73.6(7) . . ?
C39 C43 C42 109.3(11) . . ?
C39 C43 Yb 72.6(7) . . ?
C42 C43 Yb 76.8(7) . . ?
O2 C44 C45 99(3) . . ?
C46 C45 C44 103(3) . . ?
C47 C46 C45 103(3) . . ?
C46 C47 O2 103(3) . . ?
C1 N1 C17 115.8(8) . . ?
C1 N1 Yb 116.0(7) . . ?
C17 N1 Yb 128.2(6) . . ?
C7 N2 C8 120.0(9) . . ?
C7 N2 Yb 118.0(8) . . ?
C8 N2 Yb 118.2(7) . . ?
C10 N3 C9 117.8(9) . . ?
C10 N3 Yb 114.9(7) . . ?
C9 N3 Yb 116.9(6) . . ?
C16 N4 C20 117.8(9) . . ?
C16 N4 Yb 115.2(7) . . ?
C20 N4 Yb 123.5(7) . . ?
C35 O1 C38 101.5(9) . . ?
C35 O1 Yb 132.8(8) . . ?
C38 O1 Yb 123.6(6) . . ?
C44 O2 C47 111(4) . . ?
N2 Yb N3 71.1(3) . . ?
N2 Yb N4 133.5(3) . . ?
N3 Yb N4 66.8(3) . . ?
N2 Yb O1 82.0(4) . . ?
N3 Yb O1 85.3(3) . . ?
N4 Yb O1 76.0(3) . . ?
N2 Yb N1 68.5(3) . . ?
N3 Yb N1 138.3(3) . . ?
N4 Yb N1 142.8(4) . . ?
O1 Yb N1 79.6(3) . . ?
N2 Yb C39 123.2(4) . . ?
N3 Yb C39 127.9(4) . . ?
N4 Yb C39 98.4(4) . . ?
O1 Yb C39 141.7(4) . . ?
N1 Yb C39 84.0(4) . . ?
N2 Yb C43 134.3(4) . . ?
N3 Yb C43 100.8(4) . . ?
N4 Yb C43 73.7(4) . . ?
O1 Yb C43 143.4(4) . . ?
N1 Yb C43 114.4(3) . . ?
C39 Yb C43 30.4(4) . . ?
N2 Yb C40 93.7(4) . . ?
N3 Yb C40 117.4(4) . . ?
N4 Yb C40 122.6(3) . . ?
O1 Yb C40 154.3(3) . . ?
N1 Yb C40 75.3(3) . . ?
C39 Yb C40 30.0(4) . . ?
C43 Yb C40 48.9(4) . . ?
N2 Yb C41 84.8(3) . . ?
N3 Yb C41 88.0(4) . . ?
N4 Yb C41 112.0(3) . . ?
O1 Yb C41 166.5(3) . . ?
N1 Yb C41 98.0(4) . . ?
C39 Yb C41 50.0(4) . . ?
C43 Yb C41 49.6(4) . . ?
C40 Yb C41 29.4(4) . . ?
N2 Yb C42 108.2(4) . . ?
N3 Yb C42 77.8(4) . . ?
N4 Yb C42 81.5(4) . . ?
O1 Yb C42 155.9(3) . . ?
N1 Yb C42 124.4(4) . . ?
C39 Yb C42 50.2(4) . . ?
C43 Yb C42 29.8(4) . . ?
C40 Yb C42 49.1(4) . . ?
C41 Yb C42 30.6(4) . . ?
N2 Yb C10 93.1(3) . . ?
N3 Yb C10 22.6(3) . . ?
N4 Yb C10 49.1(3) . . ?
O1 Yb C10 93.6(3) . . ?
N1 Yb C10 160.9(3) . . ?
C39 Yb C10 111.3(3) . . ?
C43 Yb C10 81.7(3) . . ?
C40 Yb C10 112.0(3) . . ?
C41 Yb C10 84.5(4) . . ?
C42 Yb C10 64.6(3) . . ?
N2 Yb C16 119.1(3) . . ?
N3 Yb C16 48.2(3) . . ?
N4 Yb C16 22.1(3) . . ?
O1 Yb C16 87.7(3) . . ?
N1 Yb C16 164.3(3) . . ?
C39 Yb C16 100.9(3) . . ?
C43 Yb C16 71.3(3) . . ?
C40 Yb C16 116.1(3) . . ?
C41 Yb C16 96.5(4) . . ?
C42 Yb C16 68.2(3) . . ?
C10 Yb C16 27.8(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.319(14) . ?
C1 C2 1.426(15) . ?
C1 C7 1.484(15) . ?
C2 C3 1.373(16) . ?
C3 C4 1.429(19) . ?
C4 C5 1.33(2) . ?
C5 C6 1.406(14) . ?
C6 C7 1.397(14) . ?
C7 N2 1.316(14) . ?
C7 Yb 3.193(10) . ?
C8 N2 1.457(15) . ?
C8 C23 1.500(15) . ?
C8 C9 1.572(13) . ?
C9 N3 1.436(12) . ?
C9 C29 1.549(15) . ?
C10 N3 1.332(12) . ?
C10 C11 1.385(15) . ?
C10 C16 1.529(14) . ?
C10 Yb 3.147(9) . ?
C11 C12 1.428(14) . ?
C12 C13 1.34(2) . ?
C13 C14 1.34(2) . ?
C14 C15 1.366(18) . ?
C15 C16 1.425(16) . ?
C16 N4 1.334(16) . ?
C16 Yb 3.206(11) . ?
C17 C19 1.498(17) . ?
C17 N1 1.507(15) . ?
C17 C18 1.539(16) . ?
C20 N4 1.471(14) . ?
C20 C21 1.531(18) . ?
C20 C22 1.54(2) . ?
C23 C28 1.368(16) . ?
C23 C24 1.413(14) . ?
C24 C25 1.410(16) . ?
C25 C26 1.41(2) . ?
C26 C27 1.374(18) . ?
C27 C28 1.413(16) . ?
C29 C34 1.377(16) . ?
C29 C30 1.407(16) . ?
C30 C31 1.405(17) . ?
C31 C32 1.37(2) . ?
C32 C33 1.41(2) . ?
C33 C34 1.370(19) . ?
C35 O1 1.483(14) . ?
C35 C36 1.494(19) . ?
C36 C37 1.509(19) . ?
C37 C38 1.497(17) . ?
C38 O1 1.466(16) . ?
C39 C40 1.383(18) . ?
C39 C43 1.40(2) . ?
C39 Yb 2.639(12) . ?
C40 C41 1.373(19) . ?
C40 Yb 2.702(10) . ?
C41 C42 1.436(19) . ?
C41 Yb 2.708(13) . ?
C42 C43 1.396(19) . ?
C42 Yb 2.737(11) . ?
C43 Yb 2.695(11) . ?
C44 O2 1.25(5) . ?
C44 C45 1.52(4) . ?
C45 C46 1.50(4) . ?
C46 C47 1.43(4) . ?
C47 O2 1.43(5) . ?
N1 Yb 2.454(8) . ?
N2 Yb 2.357(10) . ?
N3 Yb 2.346(9) . ?
N4 Yb 2.402(9) . ?
O1 Yb 2.429(9) . ?
